N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline

C62H54N2Si2 — CID 123737685

IUPACN-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline
SMILESC[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc(N(c7ccccc7)c7ccc([Si](C)(C)C)cc7)cc6)c6ccc3c4c65)cc2)cc1
InChIInChI=1S/C62H54N2Si2/c1-65(2,3)51-33-29-49(30-34-51)63(45-15-9-7-10-16-45)47-25-21-43(22-26-47)53-37-39-59-55-19-13-14-20-56(55)60-40-38-54(58-42-41-57(53)61(59)62(58)60)44-23-27-48(28-24-44)64(46-17-11-8-12-18-46)50-31-35-52(36-32-50)66(4,5)6/h7-42H,1-6H3
InChIKeyDRHCCWCSXUQBHW-UHFFFAOYSA-N
MW883.30 g/mol
LogP17.10
Rot. Bonds10

About N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline

N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline (PubChem CID 123737685) has the molecular formula C62H54N2Si2 and a molecular weight of 883.30 g/mol. Its IUPAC name is N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline.

Molecular Properties

Compound NameN-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline
PubChem CID123737685
Molecular FormulaC62H54N2Si2
Molecular Weight883.30 g/mol
Exact Mass882.38
IUPAC NameN-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline
SMILESC[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc(N(c7ccccc7)c7ccc([Si](C)(C)C)cc7)cc6)c6ccc3c4c65)cc2)cc1
InChIInChI=1S/C62H54N2Si2/c1-65(2,3)51-33-29-49(30-34-51)63(45-15-9-7-10-16-45)47-25-21-43(22-26-47)53-37-39-59-55-19-13-14-20-56(55)60-40-38-54(58-42-41-57(53)61(59)62(58)60)44-23-27-48(28-24-44)64(46-17-11-8-12-18-46)50-31-35-52(36-32-50)66(4,5)6/h7-42H,1-6H3
InChIKeyDRHCCWCSXUQBHW-UHFFFAOYSA-N
XLogP17.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.30
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenyl-4-[4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]phenyl]aniline;N,4-diphenyl-N-[4-[4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]phenyl]phenyl]aniline;4-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-trimethylsilylphenyl)aniline
CID 165073252
N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline
CID 58879315
3,8-diphenyl-1-N,6-N-bis(4-phenylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383859
N-phenyl-N-(4-trimethylsilylphenyl)-4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140868277
6,12-diphenyl-2-N,2-N,8-N,8-N-tetrakis(4-trimethylsilylphenyl)chrysene-2,8-diamine
CID 59718300
4-(2,5-diphenylphenyl)-N-[4-(2,5-diphenylphenyl)phenyl]-N-[4-[2-phenyl-5-(4-trimethylsilylphenyl)phenyl]phenyl]aniline
CID 58132006
chloroform;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]naphthalen-1-yl]aniline
CID 139179155
N-phenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]-3-(4-trimethylsilylphenyl)aniline
CID 165066954
1-N,6-N-bis(3-methylphenyl)-3,8-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383811
4-[5-(4-chloro-2-methoxyphenyl)-8-methoxynaphthalen-1-yl]-N-phenyl-N-(4-trimethylsilylphenyl)aniline
CID 140818666
trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane
CID 59391113
5-N,18-N-diphenyl-5-N-(2-phenylphenyl)-18-N-(4-trimethylsilylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 140708975

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline?
The IUPAC name of N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline (CID 123737685) is N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline.
What is the SMILES notation for N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline?
The canonical SMILES for N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline is C[Si](C)(C)c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc(N(c7ccccc7)c7ccc([Si](C)(C)C)cc7)cc6)c6ccc3c4c65)cc2)cc1.
What is the InChIKey of N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline?
The InChIKey is DRHCCWCSXUQBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N2Si2/c1-65(2,3)51-33-29-49(30-34-51)63(45-15-9-7-10-16-45)47-25-21-43(22-26-47)53-37-39-59-55-19-13-14-20-56(55)60-40-38-54(58-42-41-57(53)61(59)62(58)60)44-23-27-48(28-24-44)64(46-17-11-8-12-18-46)50-31-35-52(36-32-50)66(4,5)6/h7-42H,1-6H3.
What are the key properties of N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline?
N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline has a molecular weight of 883.30 g/mol, XLogP of 17.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-trimethylsilylphenyl)-4-[6-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]benzo[e]pyren-3-yl]aniline is sourced from PubChem (CID 123737685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).